Geometry & MOs

Info

ID:	64461
PubChem CID:	29200723
Reduced:	ClN2O3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	444.216141
ΔH_f, kcal/mol:	-123.58
Dipole, Da:	3.92
IP(EA), eV:	-9.22(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-benzhydrylpiperazin-1-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone

Drug info:

PubChemData

Smile

CC[C@@H]1CCCCN1C(=O)CCN2C3=C(C=C(C=C3)Cl)OC2=O

DOS

IR

Vibrations